Compound Detail
CHEMBL4549674
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Cc1ccc(CNC(=O)[C@@H]2Cc3cn(c4ccccc34)CCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL4549674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZISDTOEVMXUOD-KYJUHHDHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
4.02
ALogP
7
HBA
4
HBD
139.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay | 30611983 |
| Proteasome Macropain subunit MB1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymo... | 30611983 |
| MV4-11 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 30611983 |
| RPMI-8226 | IC50 | = | 59.0 | nM | 7.23 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS assa... | 30611983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30611983 | 10.1016/j.ejmech.2018.12.072 | Proteasome Macropain subunit MB1 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | RPMI-8226 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MV4-11 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine